The potential energy surface for spin-aligned Li3(1 4A′) and the potential energy curve for spin-aligned Li2(a 3Σu+)

摘要: A global potential energy surface (PES) for the 1 4A′ spin-aligned state of Li3 is presented. The constructed as a many body expansion which sum pairwise additive two-body potentials plus three-body term. that a 3Σu+ lithium dimer. It combines most recent Rydberg–Klein–Rees available [A. Ross (private communication)] with well-known short and long range expansions accurately reproduces all known experimental data. To obtain contributions, an ab initio PES was computed at 1122 points using full configuration interaction three valence electrons augmented Gaussian basis effective core Stevens, Basch, Krauss [W. J. Stevens et al., Chem. Phys. 81, 6026 (1984)] other electrons. interactions are also calculated same then subtracted from to give construct three-b...